fenbuconazole_CONF29_octanol

Title:	fenbuconazole_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437668
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF29_octanol
Cl	5.563024	0.119544	3.205968
N	-2.565825	0.703546	0.450334
N	-1.767704	1.150469	1.426312
N	-3.028650	2.815406	0.620800
N	-1.604329	-3.416122	-1.720127
C	-1.395555	-0.896656	-1.050950
C	0.016788	-0.679658	-0.466908
C	-2.519040	-0.660301	0.001170
C	-1.678408	-0.017429	-2.266726
C	0.397773	-1.637249	0.663151
C	1.691602	-1.218689	1.302740
C	-1.509485	-2.304560	-1.441309
C	-1.045169	1.210830	-2.427889
C	-2.656681	-0.391667	-3.186161
C	1.705444	-0.199767	2.253162
C	2.900058	-1.807835	0.947299
C	-1.378371	2.042331	-3.489122
C	-2.986282	0.436822	-4.247585
C	-3.309094	1.709317	-0.021938
C	-2.348000	1.659576	-4.402500
C	2.888138	0.217730	2.842127
C	4.095416	-1.402339	1.524840
C	-2.079730	2.418962	1.492487
C	4.077342	-0.391342	2.471063
H	0.083779	0.342718	-0.096530
H	0.742309	-0.767634	-1.278359
H	-3.484968	-0.904796	-0.437868
H	-2.387989	-1.303847	0.869006
H	0.487588	-2.656835	0.282089
H	-0.380016	-1.654433	1.429156
H	-0.287526	1.543183	-1.731644
H	-3.173648	-1.339123	-3.086370
H	0.775426	0.278431	2.539616
H	2.917958	-2.601131	0.209549
H	-0.875094	2.994423	-3.595684
H	-3.743653	0.123492	-4.954259
H	-4.032450	1.584418	-0.813081
H	-2.604788	2.308003	-5.230010
H	2.878766	1.005483	3.583519
H	5.025552	-1.874620	1.238285
H	-1.608468	3.083670	2.199943

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.734457
N2	N3	1.337636
N2	C19	1.336811
N2	C8	1.436668
N3	C23	1.307981
N4	C23	1.348130
N4	C19	1.309654
N5	C12	1.149915
C6	C12	1.465453
C6	C8	1.557254
C6	C9	1.526813
C6	C7	1.543666
C7	C10	1.529432
C7	H26	1.092050
C7	H25	1.089459
C8	H28	1.088331
C8	H27	1.088829
C9	C14	1.393712
C9	C13	1.391253
C10	H29	1.092168
C10	C11	1.502751
C10	H30	1.091794
C11	C16	1.390610
C11	C15	1.393447
C13	C17	1.388752
C13	H31	1.081313
C14	C18	1.386237
C14	H32	1.083922
C15	C21	1.385622
C15	H33	1.084280
C16	C22	1.388114
C16	H34	1.083473
C17	H35	1.082184
C17	C20	1.385980
C18	C20	1.387995
C18	H36	1.082208
C19	H37	1.079236
C20	H38	1.082206
C21	C24	1.386673
C21	H39	1.081806
C22	C24	1.384839
C22	H40	1.081811
C23	H41	1.079082

Solvation input


CPCM Dielectric	-0.02930734Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1413.54265549	Eh
Nuclear Repulsion	2041.20923497	Eh
Electronic Energy	-3454.75189046	Eh
One Electron Energy	-5981.65181688	Eh
Two Electron Energy	2526.89992642	Eh
Potential Energy	-2822.26991591	Eh
Kinetic Energy	1408.72726042	Eh
Virial Ratio	2.00341826
Dispersion correction	-0.022932540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.59574	15.46435	-1.13140
y	0.04166	0.41088	0.45254
z	-12.68650	11.81482	-0.87168
μ [Debye]			3.80819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.54265549	Eh
Final Single Point Energy	-1413.56558803
CPCM Dielectric	-0.02930734	Eh
Nuclear Repulsion	2041.20923497	Eh
Dispersion correction	-0.022932540	Eh

Report data

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